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- W3008848532 abstract "We report a detailed survey of the calculated bulk properties of zirconia using GGA and meta-GGA DFT functionals, Grimme's dispersion, and Hubbard correction in order to identify the best DFT approach for <italic>in silico</italic> description of zirconia polymorphs." @default.
- W3008848532 created "2020-03-06" @default.
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- W3008848532 date "2020-01-01" @default.
- W3008848532 modified "2023-10-16" @default.
- W3008848532 title "Modelling the bulk properties of ambient pressure polymorphs of zirconia" @default.
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- W3008848532 doi "https://doi.org/10.1039/d0cp00032a" @default.
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